| General Information | |
|---|---|
| ZINC ID | ZINC000095607432 |
| Molecular Weight (Da) | 371 |
| SMILES | CC(C)(C)CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21 |
| Molecular Formula | C25O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.752 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 27 |
| LogP | 6.631 |
| Activity (Ki) in nM | 0.032 |
| Polar Surface Area (PSA) | 29.46 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.898 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.71 |
| Xlogp3 | 6.57 |
| Wlogp | 6.42 |
| Mlogp | 4.98 |
| Silicos-it log p | 6.56 |
| Consensus log p | 5.85 |
| Esol log s | -5.98 |
| Esol solubility (mg/ml) | 0.000389 |
| Esol solubility (mol/l) | 0.00000105 |
| Esol class | Moderately |
| Ali log s | -6.99 |
| Ali solubility (mg/ml) | 0.0000381 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.14 |
| Silicos-it solubility (mg/ml) | 0.0000269 |
| Silicos-it solubility (mol/l) | 7.26E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.482 |
| Logd | 5.325 |
| Logp | 8.019 |
| F (20%) | 0.95 |
| F (30%) | 0.926 |
| Mdck | 8.18E-06 |
| Ppb | 0.9987 |
| Vdss | 3.757 |
| Fu | 0.0244 |
| Cyp1a2-inh | 0.096 |
| Cyp1a2-sub | 0.594 |
| Cyp2c19-inh | 0.61 |
| Cyp2c19-sub | 0.457 |
| Cl | 5.347 |
| T12 | 0.095 |
| H-ht | 0.85 |
| Dili | 0.125 |
| Roa | 0.054 |
| Fdamdd | 0.899 |
| Skinsen | 0.781 |
| Ec | 0.004 |
| Ei | 0.234 |
| Respiratory | 0.297 |
| Bcf | 3.085 |
| Igc50 | 5.298 |
| Lc50 | 6.579 |
| Lc50dm | 6.162 |
| Nr-ar | 0.166 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.229 |
| Nr-aromatase | 0.788 |
| Nr-er | 0.182 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.152 |
| Sr-are | 0.443 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.102 |
| Sr-mmp | 0.835 |
| Sr-p53 | 0.111 |
| Vol | 422.321 |
| Dense | 0.877 |
| Flex | 0.438 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.462 |
| Synth | 3.602 |
| Fsp3 | 0.68 |
| Mce-18 | 68 |
| Natural product-likeness | 1.723 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |